(6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

C26H21F2N3O — CID 118291551

IUPAC(6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3nc(-c4c(F)cccc4F)ncc3CC[C@@H]12
InChIInChI=1S/C26H21F2N3O/c1-15-19-11-10-16-13-29-25(22-20(27)8-5-9-21(22)28)31-24(16)26(19,18-6-3-2-4-7-18)12-17-14-30-32-23(15)17/h2-9,13-15,19H,10-12H2,1H3/t15-,19-,26+/m0/s1
InChIKeySKYYMBNSVFYYNE-SRPFZCJZSA-N
MW429.47 g/mol
LogP5.62
Rot. Bonds2

About (6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

(6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 118291551) has the molecular formula C26H21F2N3O and a molecular weight of 429.47 g/mol. Its IUPAC name is (6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID118291551
Molecular FormulaC26H21F2N3O
Molecular Weight429.47 g/mol
Exact Mass429.17
IUPAC Name(6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3nc(-c4c(F)cccc4F)ncc3CC[C@@H]12
InChIInChI=1S/C26H21F2N3O/c1-15-19-11-10-16-13-29-25(22-20(27)8-5-9-21(22)28)31-24(16)26(19,18-6-3-2-4-7-18)12-17-14-30-32-23(15)17/h2-9,13-15,19H,10-12H2,1H3/t15-,19-,26+/m0/s1
InChIKeySKYYMBNSVFYYNE-SRPFZCJZSA-N
XLogP5.62
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline with MolForge

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Related Compounds

(6aS,7S,11aS)-7-methyl-N,11a-diphenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
CID 118291856
5-[(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]-1H-pyrimidine-2,4-dione
CID 118290966
(6aS,7S,11aS)-4-(3H-benzimidazol-5-yl)-11a-(4-fluorophenyl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291034
(6aS,7S,11aS)-2-(2-fluorophenyl)-4-methoxy-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291144
(6aS,7S,11aS)-11a-(3-fluorophenyl)-7-methyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291157
(6aS,7S,11aS)-11a-(4-fluorophenyl)-7-methyl-2-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291204
(6aS,7S,11aS)-11a-(3-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291228
(6aS,7S,11aS)-2-(2-fluorophenyl)-7-methyl-11a-phenyl-4-propan-2-yloxy-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291272
(6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291672
(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-5,6,6a,7,11,11a-hexahydro[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291710
(6aS,7S,11aS)-11a-(4-fluorophenyl)-7-methyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291845
(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291884

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The IUPAC name of (6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 118291551) is (6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.
What is the SMILES notation for (6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The canonical SMILES for (6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is C[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3nc(-c4c(F)cccc4F)ncc3CC[C@@H]12.
What is the InChIKey of (6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is SKYYMBNSVFYYNE-SRPFZCJZSA-N. The full InChI is InChI=1S/C26H21F2N3O/c1-15-19-11-10-16-13-29-25(22-20(27)8-5-9-21(22)28)31-24(16)26(19,18-6-3-2-4-7-18)12-17-14-30-32-23(15)17/h2-9,13-15,19H,10-12H2,1H3/t15-,19-,26+/m0/s1.
What are the key properties of (6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 429.47 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 118291551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).